Basic information
- CAS
5989-52-6- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12- InChIKey
XYORYLFXKGELIL-KKYUGWQFSA-N- Molecular formula
- C15H18O4
- Average molar mass
- 262.3 g/mol
Names & identifiers
- Preferred name
- (3aR,5R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,7,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
- IUPAC
- (3aR,5R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,7,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
- English name
- (3aS)-3,3a,4,4a,6,8,9,9aα-Octahydro-4α-hydroxy-4aβ,8α-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione
- Molecular formula
- C15H18O4
- Molecular weight
- 262.3
Names & synonyms
Mexicanin A(3aS)-3,3a,4,4a,6,8,9,9aα-Octahydro-4α-hydroxy-4aβ,8α-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dioneAzuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,6,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS,4S,4aR,8R,9aR)-
Database identifiers
- CAS
5989-52-6- Nikkaji
- J15.912C
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 518
Physicochemical properties
- Boiling point
- 482.298 · 482.298±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.258 · 1.258±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.34 · 13.340±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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